1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol ester

HCID 49758926

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 916176-50-6
標準SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1
InChIKey: HGLJGFMGEOLFQL-UHFFFAOYSA-N
分子式: C20H23BN2O4S
平均分子量: 398.3 g/mol
単同位体質量: 398.14715862

名称と識別子

優先名称: 1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol ester
IUPAC: 1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
英語名: 1-TOSYL-1H-PYRROLO[2,3-B]PYRIDINE-4-BORONIC ACID PINACOL ESTER
分子式: C20H23BN2O4S
分子量: 398.28

名称と別名

1-Tosyl-1H-Pyrrolo[2,3-B]pyridine-4-boronic acid pinacol ester1-Tosyl-1H-pyrrolo(2,3-B)pyridine-4-boronic acid pinacol esterRefChem:436845840-442-9916176-50-64-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine1-[(4-Methylphenyl)sulfonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridineMFCD09953957(1-TOSYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YL)BORONIC ACID PINACOL ESTER1-Tosyl-1H-pyrrolo[2,3-b]pyridine-4-boronic acid, pinacol esterSCHEMBL1394996

名称をさらに表示

1-PHENYLSULFONYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINE1-[(4-Methylphenyl)sulfonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]1-[(4-Methylphenyl)sulfonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyr1-(4-Methylbenzene-1-sulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

SCHEMBL31324865DTXSID10677984HGLJGFMGEOLFQL-UHFFFAOYSA-NCS-D0734EX-A3876AKOS0159501371-[(4-methylphenyl)sulphonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine1H-Pyrrolo[2,3-b]pyridine, 1-[(4-methylphenyl)sulfonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

データベース識別子

CAS: 916176-50-6
PubChem CID: 49758926
DTXSID: DTXSID10677984
EC Number: 840-442-9

物性

構造計算による物性

極性表面積: 78.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 28
形式電荷: 0
複雑度: 669

物理化学的性質

沸点: 572 · 572.0±60.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 0.22 · 0.22±0.30(Predicted)
InChI: InChI=1S/C20H23BN2O4S/c1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-13H,1-5H3
InChIKey: HGLJGFMGEOLFQL-UHFFFAOYSA-N
SMILES: C12N(S(C3=CC=C(C)C=C3)(=O)=O)C=CC1=C(B1OC(C)(C)C(C)(C)O1)C=CN=2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.